tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate

C46H62N8O6Si — CID 165370790

About tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 165370790) has the molecular formula C46H62N8O6Si and a molecular weight of 851.14 g/mol. Its IUPAC name is tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 165370790
• Molecular Formula: C46H62N8O6Si
• Molecular Weight: 851.14 g/mol
• Exact Mass: 850.46
• IUPAC Name: tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate
• SMILES: CCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2cnn(Cc3ncc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c12
• InChI: InChI=1S/C46H62N8O6Si/c1-10-17-34(24-27-59-61(46(5,6)7,35-18-13-11-14-19-35)36-20-15-12-16-21-36)49-41-40-37(50-42(51-41)52-43(55)58-9)30-48-54(40)31-38-39(57-8)28-33(29-47-38)32-22-25-53(26-23-32)44(56)60-45(2,3)4/h11-16,18-21,28-30,32,34H,10,17,22-27,31H2,1-9H3,(H2,49,50,51,52,55)/t34-/m0/s1
• InChIKey: VGCCOWURUFKMBT-UMSFTDKQSA-N
• XLogP: 8.12
• TPSA: 154.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.14
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate (CID 165370790) is tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate is CCC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)Nc1nc(NC(=O)OC)nc2cnn(Cc3ncc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3OC)c12.

What is the InChIKey of tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate?

The InChIKey is VGCCOWURUFKMBT-UMSFTDKQSA-N. The full InChI is InChI=1S/C46H62N8O6Si/c1-10-17-34(24-27-59-61(46(5,6)7,35-18-13-11-14-19-35)36-20-15-12-16-21-36)49-41-40-37(50-42(51-41)52-43(55)58-9)30-48-54(40)31-38-39(57-8)28-33(29-47-38)32-22-25-53(26-23-32)44(56)60-45(2,3)4/h11-16,18-21,28-30,32,34H,10,17,22-27,31H2,1-9H3,(H2,49,50,51,52,55)/t34-/m0/s1.

What are the key properties of tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate?

tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 851.14 g/mol, XLogP of 8.12, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 165370790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).